2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine

C19H17F3N2O — CID 135246785

IUPAC2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine
SMILESCc1ccncc1-c1cccnc1OC1=C(F)CC(C(C)(F)F)C=C1
InChIInChI=1S/C19H17F3N2O/c1-12-7-9-23-11-15(12)14-4-3-8-24-18(14)25-17-6-5-13(10-16(17)20)19(2,21)22/h3-9,11,13H,10H2,1-2H3
InChIKeyUPCODYFZDRZRGY-UHFFFAOYSA-N
MW346.35 g/mol
LogP5.24
Rot. Bonds4

About 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine

2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine (PubChem CID 135246785) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine
PubChem CID135246785
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine
SMILESCc1ccncc1-c1cccnc1OC1=C(F)CC(C(C)(F)F)C=C1
InChIInChI=1S/C19H17F3N2O/c1-12-7-9-23-11-15(12)14-4-3-8-24-18(14)25-17-6-5-13(10-16(17)20)19(2,21)22/h3-9,11,13H,10H2,1-2H3
InChIKeyUPCODYFZDRZRGY-UHFFFAOYSA-N
XLogP5.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.35
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine?
The IUPAC name of 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine (CID 135246785) is 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine is Cc1ccncc1-c1cccnc1OC1=C(F)CC(C(C)(F)F)C=C1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine?
The InChIKey is UPCODYFZDRZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O/c1-12-7-9-23-11-15(12)14-4-3-8-24-18(14)25-17-6-5-13(10-16(17)20)19(2,21)22/h3-9,11,13H,10H2,1-2H3.
What are the key properties of 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine?
2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine has a molecular weight of 346.35 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)-2-fluorocyclohexa-1,5-dien-1-yl]oxy-3-(4-methyl-3-pyridinyl)pyridine is sourced from PubChem (CID 135246785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).